2-[bis(2,2-dinitropropyl)amino]acetic acid

C8H13N5O10 — CID 54517463

IUPAC2-[bis(2,2-dinitropropyl)amino]acetic acid
SMILESCC(CN(CC(=O)O)CC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H13N5O10/c1-7(10(16)17,11(18)19)4-9(3-6(14)15)5-8(2,12(20)21)13(22)23/h3-5H2,1-2H3,(H,14,15)
InChIKeyYNJUKATZJNTQQX-UHFFFAOYSA-N
MW339.22 g/mol
LogP-1.09
Rot. Bonds10

About 2-[bis(2,2-dinitropropyl)amino]acetic acid

2-[bis(2,2-dinitropropyl)amino]acetic acid (PubChem CID 54517463) has the molecular formula C8H13N5O10 and a molecular weight of 339.22 g/mol. Its IUPAC name is 2-[bis(2,2-dinitropropyl)amino]acetic acid.

Molecular Properties

Compound Name2-[bis(2,2-dinitropropyl)amino]acetic acid
PubChem CID54517463
Molecular FormulaC8H13N5O10
Molecular Weight339.22 g/mol
Exact Mass339.07
IUPAC Name2-[bis(2,2-dinitropropyl)amino]acetic acid
SMILESCC(CN(CC(=O)O)CC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C8H13N5O10/c1-7(10(16)17,11(18)19)4-9(3-6(14)15)5-8(2,12(20)21)13(22)23/h3-5H2,1-2H3,(H,14,15)
InChIKeyYNJUKATZJNTQQX-UHFFFAOYSA-N
XLogP-1.09
TPSA213.10 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.22
LogP ≤ 5-1.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[bis(2,2-dinitropropyl)amino]acetic acid?
The IUPAC name of 2-[bis(2,2-dinitropropyl)amino]acetic acid (CID 54517463) is 2-[bis(2,2-dinitropropyl)amino]acetic acid.
What is the SMILES notation for 2-[bis(2,2-dinitropropyl)amino]acetic acid?
The canonical SMILES for 2-[bis(2,2-dinitropropyl)amino]acetic acid is CC(CN(CC(=O)O)CC(C)([N+](=O)[O-])[N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 2-[bis(2,2-dinitropropyl)amino]acetic acid?
The InChIKey is YNJUKATZJNTQQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13N5O10/c1-7(10(16)17,11(18)19)4-9(3-6(14)15)5-8(2,12(20)21)13(22)23/h3-5H2,1-2H3,(H,14,15).
What are the key properties of 2-[bis(2,2-dinitropropyl)amino]acetic acid?
2-[bis(2,2-dinitropropyl)amino]acetic acid has a molecular weight of 339.22 g/mol, XLogP of -1.09, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[bis(2,2-dinitropropyl)amino]acetic acid is sourced from PubChem (CID 54517463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).